Task: Ab Initio Calculations
Description: DebiChem Ab Initio Calculations
 This metapackage will install packages doing ab initio calculations which
 might be useful for chemists.

Depends: mpqc


Depends: psi3
Published-Title: PSI3: an open-source Ab Initio electronic structure package
Published-Authors: T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny and Wesley D. Allen
Published-In: J. Comput. Chem. 28(9):1610-1616
Published-Year: 2007
Published-URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.20573/abstract
Published-DOI: 10.1002/jcc.20573

Depends: abinit
Published-Title: ABINIT: First-principles approach to material and nanosystem properties
Published-Authors: X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Ct, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah and J. W. Zwanziger
Published-In: Comput. Phys. Commun. 180(12):2582-2615
Published-Year: 2009
Published-URL: http://www.sciencedirect.com/science/article/pii/S0010465509002276
Published-DOI: 10.1016/j.cpc.2009.07.007

Depends: openmx

Depends: nwchem
Published-Title: NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Published-Authors: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong
Published-In: Comput. Phys. Commun. 181(9):1477-1489
Published-Year: 2010
Published-URL: http://www.sciencedirect.com/science/article/pii/S0010465510001438
Published-DOI: 10.1016/j.cpc.2010.04.018

Depends: aces3
Published-Title: Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations
Published-Authors: V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens and R. J. Bartlett
Published-In: J. Chem. Phys. 128:194104
Published-Year: 2008
Published-URL: http://jcp.aip.org/resource/1/jcpsa6/v128/i19/p194104_s1
Published-DOI: 10.1063/1.2920482 
Registration: http://www.qtp.ufl.edu/ACES/register.html

Depends: cp2k

Depends: quantum-espresso
Published-Title: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Published-Authors: P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch
Published-In: J. Phys. Condens. Matter 21:395502
Published-Year: 2009
Published-URL: http://iopscience.iop.org/0953-8984/21/39/395502
Published-DOI: 10.1088/0953-8984/21/39/395502
